propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C33H39N4O7+ — CID 71452454

About propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 71452454) has the molecular formula C33H39N4O7+ and a molecular weight of 603.70 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 71452454
• Molecular Formula: C33H39N4O7+
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.28
• IUPAC Name: propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C33H38N4O7/c1-22(2)44-32(40)25-7-9-26(10-8-25)34-33(41)35-28(18-23-4-11-27(38)12-5-23)31(39)36-14-16-37(3,17-15-36)20-24-6-13-29-30(19-24)43-21-42-29/h4-13,19,22,28H,14-18,20-21H2,1-3H3,(H2-,34,35,38,40,41)/p+1/t28-/m0/s1
• InChIKey: ZQHBXNYECHRJKJ-NDEPHWFRSA-O
• XLogP: 3.91
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 71452454) is propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The canonical SMILES for propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The InChIKey is ZQHBXNYECHRJKJ-NDEPHWFRSA-O. The full InChI is InChI=1S/C33H38N4O7/c1-22(2)44-32(40)25-7-9-26(10-8-25)34-33(41)35-28(18-23-4-11-27(38)12-5-23)31(39)36-14-16-37(3,17-15-36)20-24-6-13-29-30(19-24)43-21-42-29/h4-13,19,22,28H,14-18,20-21H2,1-3H3,(H2-,34,35,38,40,41)/p+1/t28-/m0/s1.

What are the key properties of propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 603.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 71452454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).